pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(3-methyl-1,2-oxazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-4-yl)-(1-methylpyrazol-3-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxetan-3-ylmethyl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-1,2,4-triazol-3-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[oxan-4-yl(pyridin-3-yl)sulfamoyl]carbamimidate

C110H138N25Na5O20S5 — CID 167623236

About pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(3-methyl-1,2-oxazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-4-yl)-(1-methylpyrazol-3-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxetan-3-ylmethyl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-1,2,4-triazol-3-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[oxan-4-yl(pyridin-3-yl)sulfamoyl]carbamimidate

pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(3-methyl-1,2-oxazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-4-yl)-(1-methylpyrazol-3-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxetan-3-ylmethyl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-1,2,4-triazol-3-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[oxan-4-yl(pyridin-3-yl)sulfamoyl]carbamimidate (PubChem CID 167623236) has the molecular formula C110H138N25Na5O20S5 and a molecular weight of 2405.75 g/mol. Its IUPAC name is pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(3-methyl-1,2-oxazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-4-yl)-(1-methylpyrazol-3-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxetan-3-ylmethyl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-1,2,4-triazol-3-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[oxan-4-yl(pyridin-3-yl)sulfamoyl]carbamimidate.

Molecular Properties

• Compound Name: pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(3-methyl-1,2-oxazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-4-yl)-(1-methylpyrazol-3-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxetan-3-ylmethyl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-1,2,4-triazol-3-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[oxan-4-yl(pyridin-3-yl)sulfamoyl]carbamimidate
• PubChem CID: 167623236
• Molecular Formula: C110H138N25Na5O20S5
• Molecular Weight: 2405.75 g/mol
• Exact Mass: 2403.86
• IUPAC Name: pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(3-methyl-1,2-oxazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-4-yl)-(1-methylpyrazol-3-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxetan-3-ylmethyl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-1,2,4-triazol-3-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[oxan-4-yl(pyridin-3-yl)sulfamoyl]carbamimidate
• SMILES: CN1CCC(N(c2ccn(C)n2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)CC1.Cc1cc(N(C2CCOCC2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)on1.Cn1cc(N(CC2COC2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)cn1.Cn1cnc(N(C2CCOCC2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)n1.O=S(=O)(N=C([O-])Nc1c2c(cc3c1CCC3)CCC2)N(c1cccnc1)C1CCOCC1.[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C23H32N6O3S.C23H28N4O4S.C22H28N4O5S.C21H28N6O4S.C21H27N5O4S.5Na/c1-27-12-9-18(10-13-27)29(21-11-14-28(2)25-21)33(31,32)26-23(30)24-22-19-7-3-5-16(19)15-17-6-4-8-20(17)22;28-23(25-22-20-7-1-4-16(20)14-17-5-2-8-21(17)22)26-32(29,30)27(18-9-12-31-13-10-18)19-6-3-11-24-15-19;1-14-12-20(31-24-14)26(17-8-10-30-11-9-17)32(28,29)25-22(27)23-21-18-6-2-4-15(18)13-16-5-3-7-19(16)21;1-26-13-22-20(24-26)27(16-8-10-31-11-9-16)32(29,30)25-21(28)23-19-17-6-2-4-14(17)12-15-5-3-7-18(15)19;1-25-11-17(9-22-25)26(10-14-12-30-13-14)31(28,29)24-21(27)23-20-18-6-2-4-15(18)8-16-5-3-7-19(16)20;;;;;/h11,14-15,18H,3-10,12-13H2,1-2H3,(H2,24,26,30);3,6,11,14-15,18H,1-2,4-5,7-10,12-13H2,(H2,25,26,28);12-13,17H,2-11H2,1H3,(H2,23,25,27);12-13,16H,2-11H2,1H3,(H2,23,25,28);8-9,11,14H,2-7,10,12-13H2,1H3,(H2,23,24,27);;;;;/q;;;;;5*+1/p-5
• InChIKey: ZJSSMCCYGZMTNE-UHFFFAOYSA-I
• XLogP: -7.70
• TPSA: 569.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2405.75
LogP ≤ 5	-7.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(3-methyl-1,2-oxazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-4-yl)-(1-methylpyrazol-3-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxetan-3-ylmethyl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-1,2,4-triazol-3-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[oxan-4-yl(pyridin-3-yl)sulfamoyl]carbamimidate?

The IUPAC name of pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(3-methyl-1,2-oxazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-4-yl)-(1-methylpyrazol-3-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxetan-3-ylmethyl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-1,2,4-triazol-3-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[oxan-4-yl(pyridin-3-yl)sulfamoyl]carbamimidate (CID 167623236) is pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(3-methyl-1,2-oxazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-4-yl)-(1-methylpyrazol-3-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxetan-3-ylmethyl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-1,2,4-triazol-3-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[oxan-4-yl(pyridin-3-yl)sulfamoyl]carbamimidate.

What is the SMILES notation for pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(3-methyl-1,2-oxazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-4-yl)-(1-methylpyrazol-3-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxetan-3-ylmethyl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-1,2,4-triazol-3-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[oxan-4-yl(pyridin-3-yl)sulfamoyl]carbamimidate?

The canonical SMILES for pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(3-methyl-1,2-oxazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-4-yl)-(1-methylpyrazol-3-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxetan-3-ylmethyl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-1,2,4-triazol-3-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[oxan-4-yl(pyridin-3-yl)sulfamoyl]carbamimidate is CN1CCC(N(c2ccn(C)n2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)CC1.Cc1cc(N(C2CCOCC2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)on1.Cn1cc(N(CC2COC2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)cn1.Cn1cnc(N(C2CCOCC2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)n1.O=S(=O)(N=C([O-])Nc1c2c(cc3c1CCC3)CCC2)N(c1cccnc1)C1CCOCC1.[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(3-methyl-1,2-oxazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-4-yl)-(1-methylpyrazol-3-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxetan-3-ylmethyl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-1,2,4-triazol-3-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[oxan-4-yl(pyridin-3-yl)sulfamoyl]carbamimidate?

The InChIKey is ZJSSMCCYGZMTNE-UHFFFAOYSA-I. The full InChI is InChI=1S/C23H32N6O3S.C23H28N4O4S.C22H28N4O5S.C21H28N6O4S.C21H27N5O4S.5Na/c1-27-12-9-18(10-13-27)29(21-11-14-28(2)25-21)33(31,32)26-23(30)24-22-19-7-3-5-16(19)15-17-6-4-8-20(17)22;28-23(25-22-20-7-1-4-16(20)14-17-5-2-8-21(17)22)26-32(29,30)27(18-9-12-31-13-10-18)19-6-3-11-24-15-19;1-14-12-20(31-24-14)26(17-8-10-30-11-9-17)32(28,29)25-22(27)23-21-18-6-2-4-15(18)13-16-5-3-7-19(16)21;1-26-13-22-20(24-26)27(16-8-10-31-11-9-16)32(29,30)25-21(28)23-19-17-6-2-4-14(17)12-15-5-3-7-18(15)19;1-25-11-17(9-22-25)26(10-14-12-30-13-14)31(28,29)24-21(27)23-20-18-6-2-4-15(18)8-16-5-3-7-19(16)20;;;;;/h11,14-15,18H,3-10,12-13H2,1-2H3,(H2,24,26,30);3,6,11,14-15,18H,1-2,4-5,7-10,12-13H2,(H2,25,26,28);12-13,17H,2-11H2,1H3,(H2,23,25,27);12-13,16H,2-11H2,1H3,(H2,23,25,28);8-9,11,14H,2-7,10,12-13H2,1H3,(H2,23,24,27);;;;;/q;;;;;5*+1/p-5.

What are the key properties of pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(3-methyl-1,2-oxazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-4-yl)-(1-methylpyrazol-3-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxetan-3-ylmethyl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-1,2,4-triazol-3-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[oxan-4-yl(pyridin-3-yl)sulfamoyl]carbamimidate?

pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(3-methyl-1,2-oxazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-4-yl)-(1-methylpyrazol-3-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxetan-3-ylmethyl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-1,2,4-triazol-3-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[oxan-4-yl(pyridin-3-yl)sulfamoyl]carbamimidate has a molecular weight of 2405.75 g/mol, XLogP of -7.70, 26 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(3-methyl-1,2-oxazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-4-yl)-(1-methylpyrazol-3-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxetan-3-ylmethyl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-1,2,4-triazol-3-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[oxan-4-yl(pyridin-3-yl)sulfamoyl]carbamimidate is sourced from PubChem (CID 167623236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).